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Cyclopentanecarboxaldehyde
CAS: 872-53-7 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
872-53-7
Molecular Formula:
C6H10O
Molecular Weight:
98.14500000000001 g/mol
Names and Synonyms:
Cyclopentanecarboxaldehyde
Cyclopentanecarbaldehyde
NSC 17492
Cyclopentyl aldehyde
Formylcyclopentane
Cyclopentylformaldehyde
Cyclopentanealdehyde
Cyclopentanecarboxaldehyde
Identifiers:
SMILES:
O=CC1CCCC1
InChI:
InChI=1S/C6H10O/c7-5-6-3-1-2-4-6/h5-6H,1-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 98.14 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| cas-boiling-point | 133.5 °C None | Legacy Database |
| cas-canonical-smile | O=CC1CCCC1 None | Legacy Database |
| cas-density | 0.9356 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10O/c7-5-6-3-1-2-4-6/h5-6H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VELDYOPRLMJFIK-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Cyclopentanecarboxaldehyde None | Legacy Database |
| LogP | 1.3755 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.14500000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.07316494 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 17.07 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.021999999999984 | RDKit |
